4-(3-fluorophenoxy)-1-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 496394
• 分子式: C16H16FN3O5
• 平均质量: 349.3137432
• 单一同位素质量: 349.10739885
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3cc(F)ccc3)CC2)[nH]c(=O)[nH]c1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)C(=O)c1c[nH]c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C16H16FN3O5/c17-10-2-1-3-11(8-10)25-16(14(22)23)4-6-20(7-5-16)13(21)12-9-18-15(24)19-12/h1-3,8-9H,4-7H2,(H,22,23)(H2,18,19,24)
• InChIKey: YTWZYBWMURYRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxy)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-fluorophenoxy)-1-[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5248165
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5667166
• LogD (pH = 7.4): -2.9741435
• Log P: 0.40120444
• 摩尔折射率: 83.5905 cm^3
• 极化性: 31.686739 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.76
• LOG S: -3.25
• 极化表面积: 115.49 Å^2
• 可自由旋转的化学键: 4